I would expect such a difference with lowish resolution data.
Your model will be biased towards the restraints - ie the geometry
willbe good, but there is bearly enough observations to fit the
actualmodel properly. eg - it will be hard to position solvent, and to
recognise any deviaions from NCS.
So dont be too surprised or worried..
Look at the maps - if they look "clean" then things are probably OK
Eleanor
On 10/25/2010 10:44 PM, Jacqueline Vitali wrote:
Hi,
I have seen this happening when I had NCS and did not include it in
refinement. Rwork drops and Rfree increases. In this case the difference
became small when I included the NCS.
Also if your Rmerge is high and you include all reflections in refinement,
Rfree is high. In my experience, by excluding F< sigma reflections you
drop Rfree a lot.
My limited experience suggests errors in the data and/.or in the way you
handle the data.
Jackie Vitali
On Mon, Oct 25, 2010 at 5:10 PM, Rakesh Joshi<rjo...@purdue.edu> wrote:
Hi all,
Can anyone comment, in general, on diverging Rcryst and Rfree
values(say>7%) for
structures with kind of low resolutions(2.5-2.9 angstroms)?
Thanks
RJ
